CID 12304104

Beta-costol

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CC12CCCC(=C)C1CC(CC2)C(=C)CO

InChI

InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3

InChIKey

FKWGZOFNSIESOX-UHFFFAOYSA-N

Compound name

2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-en-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 220.18271 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.189986	154.2
[M+Na]+	243.171928	158.1
[M-H]-	219.175434	155.8
[M+NH4]+	238.216533	174.9
[M+K]+	259.145868	154.0
[M+H-H2O]+	203.179970	149.2
[M+HCOO]-	265.180911	167.3
[M+CH3COO]-	279.196561	189.1
[M+Na-2H]-	241.157376	155.4
[M]+	220.18216142	146.3
[M]-	220.18325858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe